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OTAVA-ZINC01778836

MMsINC code: MMs02562241

Type: Neutral
Formula: C20H24O3
SMILES:   O(C(C(OCCCC)=O)C)c1ccc(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C20H24O3/c1-4-5-14-22-20(21)16(3)23-19-12-10-18(11-13-19)17-8-6-15(2)7-9-17/h6-13,16H,4-5,14H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.409 g/mol  logS: -6.11514  SlogP: 4.77262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265477  Sterimol/B1: 2.59638  Sterimol/B2: 2.88791  Sterimol/B3: 4.83888
  Sterimol/B4: 5.87124  Sterimol/L: 22.0912 
 
 Surface and Volume Properties
  Accessible surface: 632.895  Positive charged surface: 392.637  Negative charged surface: 228.891  Volume: 325.375
  Hydrophobic surface: 548.394  Hydrophilic surface: 84.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.